Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.

REACH

Methyl abietate

EC number: 204-832-7 | CAS number: 127-25-3

Life Cycle description
Uses advised against

Toxicological information

Endpoint summary

Administrative data

Description of key information

Acute oral toxicity

LD50 was estimated to be 2511.54mg/kg bw when rats were exposed with Methyl abietate(127-25-3) orally.

Acute dermal toxicity

LD50 was estimated to be 5665.74mg/kg bw when rabbits were exposed with Methyl abietate(127-25-3) by dermal application.

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached.

Qualifier:

equivalent or similar to guideline

Guideline:

other: As mentioned below

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.3,2017

GLP compliance:

not specified

Test type:

other: not specified

Limit test:

yes

Specific details on test material used for the study:

- Name of the test material: Methyl abietate
- IUPAC name: methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
- Molecular formula: C21H32O2
- Molecular weight: 316.4818 g/mol
- Substance type: Organic
- Smiles: COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C

Species:

rat

Strain:

Wistar

Sex:

male/female

Details on test animals or test system and environmental conditions:

No data available

Route of administration:

oral: gavage

Vehicle:

corn oil

Details on oral exposure:

No data available

Doses:

2511.54 mg/kg bw

No. of animals per sex per dose:

No data available

Control animals:

not specified

Details on study design:

No data available

Statistics:

No data available

Preliminary study:

No data available

Sex:

male/female

Dose descriptor:

LD50

Effect level:

2 511.54 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50% mortality was observed

Mortality:

50% mortality was observed

Clinical signs:

other: No data available

Gross pathology:

No data available

Other findings:

No data available

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain

(((((((((("a" or "b" or "c" or "d" or "e" ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and ("j" and ( not "k") ) ) and ("l" and ( not "m") ) ) and ("n" and ( not "o") ) ) and "p" ) and "q" ) and "r" ) and ("s" and "t" ) )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Chronic toxicity) AND Rosin by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon OR Allyl OR Carboxylic acid ester OR Cyclo conjugated system OR Cycloalkane OR Cycloalkene OR Fused unsaturated carbocycles OR Isopropyl OR Rosins by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon OR Allyl OR Carboxylic acid ester OR Isopropyl OR Overlapping groups OR Rosins by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Carbonyl, aliphatic attach [-C(=O)-] OR Ester, aliphatic attach [-C(=O)O] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Tertiary Carbon by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Carbonic acid derivative OR Carboxylic acid derivative OR Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Radical OR Radical >> Generation of reactive oxygen species OR Radical >> Generation of reactive oxygen species >> Thiols OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides OR Michael addition OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> alpha,beta-carbonyl compounds with polarized multiple bonds OR High reactive >> Unsaturated acid anhydrides OR Low reactive OR Low reactive >> Alicyclic ketones by DPRA Cysteine peptide depletion

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Non binder, MW>500 OR Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters by Protein binding by OASIS v1.3

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is >= 6.12

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= 10.3

Interpretation of results:

other: not classified

Remarks:

Migrated information

Conclusions:

LD50 was estimated to be 2511.54mg/kg bw when rats were exposed with Methyl abietate(127-25-3)orally

Executive summary:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated Methyl abietate(127-25-3).The LD50 was estimated to be 2511.54mg/kg bw when male and female wistar rats were exposed with Methyl abietate (127-25-3) by orally.

Endpoint conclusion

Endpoint conclusion:: no adverse effect observed
Dose descriptor:: LD50
Value:: 2 511.54 mg/kg bw
Quality of whole database:: Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:: no study available

Acute toxicity: via dermal route

Link to relevant study records

Reference

Endpoint:: acute toxicity: dermal
Type of information:: (Q)SAR
Adequacy of study:: weight of evidence
Reliability:: 2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:: results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:: Data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached.
Qualifier:: equivalent or similar to guideline
Guideline:: other: As mentioned below
Principles of method if other than guideline:: Prediction was done using OECD QSAR toolbox v3.3,2017
GLP compliance:: not specified
Test type:: other: not specified
Limit test:: yes
Specific details on test material used for the study:: - Name of the test material: Methyl abietate
- IUPAC name: methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
- Molecular formula: C21H32O2
- Molecular weight: 316.4818 g/mol
- Substance type: Organic
- Smiles: COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C
Species:: rabbit
Strain:: not specified
Sex:: male/female
Details on test animals or test system and environmental conditions:: No data available
Type of coverage:: not specified
Vehicle:: not specified
Details on dermal exposure:: No data available
Duration of exposure:: No data available
Doses:: 5665.74 mg/kg bw
No. of animals per sex per dose:: No data available
Control animals:: not specified
Details on study design:: No data available
Statistics:: No data available
Sex:: male/female
Dose descriptor:: LD50
Effect level:: 5 665.74 mg/kg bw
Based on:: test mat.
Remarks on result:: other: 50% mortality was observed
Mortality:: 50% mortality was observed
Clinical signs:: other: No data available
Gross pathology:: No data available
Other findings:: No data available
Interpretation of results:: other: Not classified
Conclusions:: LD50 was estimated to be 5665.74mg/kg bw when rabbits were exposed with Methyl abietate(127-25-3)by dermal application.
Executive summary:: In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated Methyl abietate(127-25-3).The LD50 was estimated to be 5665.74mg/kg bw when male and female rabbits were exposed with Methyl abietate (127-25-3) by dermal application.

Endpoint conclusion

Endpoint conclusion:: no adverse effect observed
Dose descriptor:: LD50
Value:: 5 665.74 mg/kg bw
Quality of whole database:: Data is Klimicsh 2 and from QSAR Toolbox 3.3. (2017)

Additional information

Acute oral toxicity

In different studies,Methyl abietate(127-25-3)has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats forMethyl abietate(127-25-3).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.

In another experimental study given byD.L.J Opydke (Food and Cosmetics Toxicology, Volume 12, Issues 7–8, December 1974, Page 931).The acute oral toxicity study of methyl abietate was performed in rat. No mortality was observed at dose 5000mg/kg bw Hence LD50 value for methyl abietate was considered to be above 5000mg/kg bw.When rats treated with methyl abietate orally.

Also it is further supported by experimental study given inNTRL report(NTRL report, OTS0559900, 2000)on structurally similar read across substanceGlycerol esters of rosin(8050-31-5),In acute oral toxicity ofGlycerol esters of rosin,10 animals were administered a single dose of 5000mg/kg ofGlycerol esters of rosinby oral gavageand observed for 2 weeks. Physical signs, including urinary and fecal staining of abdomen, soft stool, and decrease in motor activity were evident most notably within 48 hours of intubation. With exception of piloerection all signs of effect diminished during the second week of the two week post dose observation period. All the animals survived the two week observation period. Therefore single dose LD50 can be considered to be greater than 5000mg/kg .When rats were treated withGlycerol esters of rosin orally.

Also it is further supported by experimental study given byHigh Production Volume Chemicals(Screening-Level Hazard Characterizationof High Production Volume Chemicals Page No 7, 2007)on structurally similar read across substancePentaerythritol ester of rosin (8050-26-8),The acute oral toxicity study ofPentaerythritol ester of rosinwas performed in femaleSprague-Dawleyrat. Test material dissolved in corn oil. Single dose of 2000mg/kg bw given by oral route. No mortality was observed at dose 2000mg/kg bw. Hence LD50 value forPentaerythritol ester of rosinwas considered to be above 2000mg/kg bw. When rats treated with Pentaerythritol ester of rosin orally.

Thus, based on the above studies and predictions onMethyl abietate(127-25-3) and its read across substances, it can be concluded that LD50 value is 2511.54 mg/kg bw. Thus, comparing this value with the criteria of CLP Methyl abietate(127-25-3) can be “Not classified” for acute oral toxicity.

Acute dermal toxicity

In different studies,Methyl abietate(127-25-3)has been investigated for acute dermal toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rabbits forMethyl abietate(127-25-3).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute dermal toxicity was estimated Methyl abietate(127-25-3).The LD50 was estimated to be 5665.74mg/kg bw when male and female rabbits were exposed with Methyl abietate (127-25-3) by dermal application.

Also it is further supported by experimental study given inMonice M. Fiume, Bart A. Heldreth(Cosmetic Ingredient Review,December 14-15, 2015)on structurally similar read across substanceglyceryl rosinate (8050-31-5) , Acute Dermal toxicity studies of glyceryl rosinate (8050-31-5) were carried out on rabbits.4 male New Zealand white rabbits were administered 5000mg/kg in water for 24 hours. No irritation was observed. No mortality was observed at dose 5000mg/kg bw .Hence The LD50 value was considered to be exceeded 5000 mg/kg bw.When rabbits were treated with glyceryl rosinate by dermal application.

Thus, based on the above studies and predictions on Methyl abietate(127-25-3)and its read across substances, it can be concluded that LD50 value is 5665.74 mg/kg bw. Thus, comparing this value with the criteria of CLP Methyl abietate(127-25-3) can be “Not classified” for acute dermal toxicity.

Justification for classification or non-classification

Thus, comparing this value with the criteria of CLP Methyl abietate (127-25-3) can be “Not classified” for acute oral and dermal toxicity.

Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.